Predicting instantaneous decay rates at the transition state using neural networks and investigating their usefulness for the reaction rates of arbitrary ensembles

Mishra, Pooja2021-04-262021-04-2620211757439471http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114517http://elib.uni-stuttgart.de/handle/11682/11451http://dx.doi.org/10.18419/opus-11434In this thesis we are going to discuss the TST (chapter 2 will discuss it). Briefly explaining the NHIM and the instantaneous decay rates. The main topic of discussion is the neural networks, as discussed in chapter 3 and their emerging usage in the market. We will build our own neural network to predict the time-dependent instantaneous decay rates of a chemical reaction from random samples at the position and velocity coordinates on the NHIM. Also we are going to discuss the prediction of neural networks taking coordinates of a trajectory as the initial conditions. And eventually we will investigate on the usefulness for the reaction rates of arbitrary ensembles by predicting the time-dependent instantaneous rates of trajectories near the NHIM.eninfo:eu-repo/semantics/openAccess530Predicting instantaneous decay rates at the transition state using neural networks and investigating their usefulness for the reaction rates of arbitrary ensemblesmasterThesis